Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes

Péter R. Nagy, János Koltai, Péter R. Surján, Jenö Kürti, Ágnes Szabados

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Resonance (vibrational) Raman Optical Activity (ROA) spectra of six chiral single-walled carbon nanotubes (SWCNTs) are studied by theoretical means. Calculations are performed imposing line group symmetry. Polarizability tensors, computed at the π-electron level, are differentiated with respect to DFT normal modes to generate spectral intensities. This computational protocol yields a ROA spectrum in good agreement with the only experiment on SWCNT, available at present. In addition to the conventional periodic electric dipole operator we introduce magnetic dipole and electric quadrupole operators, suitable for conventional k-space calculations. Consequences of the complex nature of the wave function on the scattering cross section are discussed in detail. The resonance phenomenon is accounted for by the short time approximation. Involvement of fundamental vibrations in the region of the intermediate frequency modes is found to be more notable in ROA than in Raman spectra. Calculations indicate exceptionally strong resonance enhancement of SWCNT ROA signals. Resonance ROA profile of the (6,5) tube shows an interesting sign change that may be exploited experimentally for SWCNT identification.

Original languageEnglish
Pages (from-to)5527-5538
Number of pages12
JournalJournal of Physical Chemistry A
Volume120
Issue number28
DOIs
Publication statusPublished - Jul 21 2016

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optical activity
Single-walled carbon nanotubes (SWCN)
Thermodynamic properties
carbon nanotubes
Wave functions
operators
Discrete Fourier transforms
intermediate frequencies
Tensors
Mathematical operators
Raman scattering
magnetic dipoles
scattering cross sections
electric dipoles
Scattering
quadrupoles
Electrons
wave functions
tensors
Raman spectra

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes. / Nagy, Péter R.; Koltai, János; Surján, Péter R.; Kürti, Jenö; Szabados, Ágnes.

In: Journal of Physical Chemistry A, Vol. 120, No. 28, 21.07.2016, p. 5527-5538.

Research output: Contribution to journalArticle

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AU - Szabados, Ágnes

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